3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile

C37H22BrCl2N5O2 — CID 18531318

IUPAC3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccccc1)c1nn(-c2ccccc2)c(/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1C#N
InChIInChI=1S/C37H22BrCl2N5O2/c38-27-11-15-34(46-23-24-7-3-1-4-8-24)25(18-27)17-26(20-41)36-32(21-42)37(45(44-36)29-9-5-2-6-10-29)43-22-30-13-16-35(47-30)31-14-12-28(39)19-33(31)40/h1-19,22H,23H2/b26-17+,43-22+
InChIKeyUDERPQWBRUBSRP-NKWSKDDXSA-N
MW719.43 g/mol
LogP10.47
Rot. Bonds9

About 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile

3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile (PubChem CID 18531318) has the molecular formula C37H22BrCl2N5O2 and a molecular weight of 719.43 g/mol. Its IUPAC name is 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile
PubChem CID18531318
Molecular FormulaC37H22BrCl2N5O2
Molecular Weight719.43 g/mol
Exact Mass717.03
IUPAC Name3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccccc1)c1nn(-c2ccccc2)c(/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1C#N
InChIInChI=1S/C37H22BrCl2N5O2/c38-27-11-15-34(46-23-24-7-3-1-4-8-24)25(18-27)17-26(20-41)36-32(21-42)37(45(44-36)29-9-5-2-6-10-29)43-22-30-13-16-35(47-30)31-14-12-28(39)19-33(31)40/h1-19,22H,23H2/b26-17+,43-22+
InChIKeyUDERPQWBRUBSRP-NKWSKDDXSA-N
XLogP10.47
TPSA100.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.43
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3122070
5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 98282588
5-(1,3-benzodioxol-5-ylmethylideneamino)-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5090836
5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4057414
5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3100079
5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5287370
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 21208631
5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3444686
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124553735
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile (CID 18531318) is 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1)c1nn(-c2ccccc2)c(/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)c1C#N.
What is the InChIKey of 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is UDERPQWBRUBSRP-NKWSKDDXSA-N. The full InChI is InChI=1S/C37H22BrCl2N5O2/c38-27-11-15-34(46-23-24-7-3-1-4-8-24)25(18-27)17-26(20-41)36-32(21-42)37(45(44-36)29-9-5-2-6-10-29)43-22-30-13-16-35(47-30)31-14-12-28(39)19-33(31)40/h1-19,22H,23H2/b26-17+,43-22+.
What are the key properties of 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile?
3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 719.43 g/mol, XLogP of 10.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(5-bromo-2-phenylmethoxyphenyl)-1-cyanoethenyl]-5-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 18531318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).